(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol

C22H27N3O4 — CID 13157374

IUPAC(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
SMILESCOc1ccc(CCNC[C@H](O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC
InChIInChI=1S/C22H27N3O4/c1-27-20-8-3-16(13-21(20)28-2)9-10-23-14-18(26)15-29-19-6-4-17(5-7-19)22-24-11-12-25-22/h3-8,11-13,18,23,26H,9-10,14-15H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyBEZXHPWSRAUJBW-SFHVURJKSA-N
MW397.48 g/mol
LogP2.67
Rot. Bonds11

About (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol (PubChem CID 13157374) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
PubChem CID13157374
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
SMILESCOc1ccc(CCNC[C@H](O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC
InChIInChI=1S/C22H27N3O4/c1-27-20-8-3-16(13-21(20)28-2)9-10-23-14-18(26)15-29-19-6-4-17(5-7-19)22-24-11-12-25-22/h3-8,11-13,18,23,26H,9-10,14-15H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyBEZXHPWSRAUJBW-SFHVURJKSA-N
XLogP2.67
TPSA88.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol (CID 13157374) is (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol is COc1ccc(CCNC[C@H](O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC.
What is the InChIKey of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol?
The InChIKey is BEZXHPWSRAUJBW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-27-20-8-3-16(13-21(20)28-2)9-10-23-14-18(26)15-29-19-6-4-17(5-7-19)22-24-11-12-25-22/h3-8,11-13,18,23,26H,9-10,14-15H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol?
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol has a molecular weight of 397.48 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 13157374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).